3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide

C32H32N2O8S2 — CID 4001036

IUPAC3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C32H32N2O8S2/c1-37-23-15-19(16-24(38-2)29(23)41-5)31(35)33-21-11-7-9-13-27(21)43-44-28-14-10-8-12-22(28)34-32(36)20-17-25(39-3)30(42-6)26(18-20)40-4/h7-18H,1-6H3,(H,33,35)(H,34,36)
InChIKeyVKKIALLEBCJZHT-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.04
Rot. Bonds13

About 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide

3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide (PubChem CID 4001036) has the molecular formula C32H32N2O8S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
PubChem CID4001036
Molecular FormulaC32H32N2O8S2
Molecular Weight636.75 g/mol
Exact Mass636.16
IUPAC Name3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C32H32N2O8S2/c1-37-23-15-19(16-24(38-2)29(23)41-5)31(35)33-21-11-7-9-13-27(21)43-44-28-14-10-8-12-22(28)34-32(36)20-17-25(39-3)30(42-6)26(18-20)40-4/h7-18H,1-6H3,(H,33,35)(H,34,36)
InChIKeyVKKIALLEBCJZHT-UHFFFAOYSA-N
XLogP7.04
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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CID 990875
N-[2-(dimethylamino)phenyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 157076630
N-(2-butan-2-ylphenyl)-3,4,5-trimethoxybenzamide
CID 11841254
3,4,5-trimethoxy-N-(2-pyrrol-1-ylphenyl)benzamide
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CID 126008715
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(2-fluorophenyl)-3-iodo-4,5-dimethoxybenzamide
CID 4552214
methyl 2-methyl-6-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 17416979
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide (CID 4001036) is 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide is COc1cc(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
The InChIKey is VKKIALLEBCJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8S2/c1-37-23-15-19(16-24(38-2)29(23)41-5)31(35)33-21-11-7-9-13-27(21)43-44-28-14-10-8-12-22(28)34-32(36)20-17-25(39-3)30(42-6)26(18-20)40-4/h7-18H,1-6H3,(H,33,35)(H,34,36).
What are the key properties of 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide?
3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide has a molecular weight of 636.75 g/mol, XLogP of 7.04, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide is sourced from PubChem (CID 4001036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).